1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 389265
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C(CN2CCCC2)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CC(C(=O)N1CC(C1)Oc1c(C)cccc1C)CN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-14-7-6-8-15(2)18(14)23-17-12-21(13-17)19(22)16(3)11-20-9-4-5-10-20/h6-8,16-17H,4-5,9-13H2,1-3H3
• InChIKey: OAIMLIIHEKJSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-methyl-3-oxopropyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39098582
• LogD (pH = 7.4): 0.6343174
• Log P: 3.0534933
• 摩尔折射率: 92.839 cm^3
• 极化性: 36.070965 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5